| DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide |
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| 作者姓名： | ZHANG Hui LU Jin-Feng ZHANG Shu-Fang TANG Ke ZHOU Zheng-Yu |
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| 作者单位： | Department of Chemistry Qufu Normal University，Department of Chemistry，Qufu Normal University，Department of Chemistry，Qufu Normal University，Department of Chemistry，Qufu Normal University，Department of Chemistry，Qufu Normal University，Qufu，Shandong 273165，China State Key Laboratory of Crystal Materials，Shandong University，Jinan 250100，China College of Biological Technology and Environmental Protection，Zhejiang Shuren University，Hangzhou 310015，China，Qufu，Shandong 273165，China State Key Laboratory of Crystal Materials，Shandong University，Jinan 250100，China，Qufu，Shandong 273165，China State Key Laboratory of Crystal Materials，Shandong University，Jinan 250100，China，Qufu，Shandong 273165，China State Key Laboratory of Crystal Materials，Shandong University，Jinan 250100，China，Qufu，Shandong 273165，China State Key Laboratory of Crystal Materials，Shandong University，Jinan 250100，China |
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| 基金项目： | 山东省自然科学基金
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the State Key Laboratory Foundation of Crystal Material
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国家自然科学基金 |
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| 摘 要： | Adiabatic and vertical ionization potentials (IPs) and valence electron affinities (EAs) of alaninamide in gas phase have been determined using density functional theory (BLYP,B3LYP,B3P86) methods with 6-311++G(d,p) basis set,respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311++G(d,p) level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311++(d,p) basis set,respectively.
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| 关 键 词： | 电子亲合性 电离子 电气化学 化学特征 |
| 收稿时间： | 2007-01-24 |
| 修稿时间： | 2007-05-21 |
DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide |
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| ZHANG Hui LU Jin-Feng ZHANG Shu-Fang TANG Ke ZHOU Zheng-Yu.DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide[J].Chinese Journal of Structural Chemistry,2007,26(11):1373-1379. |
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| Authors: | ZHANG Hui LU Jin-Feng ZHANG Shu-Fang TANG Ke ZHOU Zheng-Yua |
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| Abstract: | Adiabatic and vertical ionization potentials (IPs) and valence electron affinities (EAs) of alaninamide in gas phase have been determined using density functional theory (BLYP, B3LYP, B3P86) methods with 6-311 G(d, p) basis set, respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311 G(d, p) level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311 (d, p) basis set, respectively. |
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| Keywords: | alaninamide onization potential electron affinity vertical ionization potentials Electron Affinity states methods level solutions basis gas phase density functional theory valence electron affinities Adiabatic vertical ionization potentials |
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